CID 2742110

96449-91-1

Structural Information

Molecular Formula
C13H15NO3
SMILES
CC1=CC=C(C=C1)CN2CC(CC2=O)C(=O)O
InChI
InChI=1S/C13H15NO3/c1-9-2-4-10(5-3-9)7-14-8-11(13(16)17)6-12(14)15/h2-5,11H,6-8H2,1H3,(H,16,17)
InChIKey
NBQXYAJLUDQSNV-UHFFFAOYSA-N
Compound name
1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

703
Patents

233.1052 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 234.11248 151.5
[M+Na]+ 256.09442 158.8
[M-H]- 232.09792 155.7
[M+NH4]+ 251.13902 169.1
[M+K]+ 272.06836 155.7
[M+H-H2O]+ 216.10246 144.7
[M+HCOO]- 278.10340 171.3
[M+CH3COO]- 292.11905 188.5
[M+Na-2H]- 254.07987 151.9
[M]+ 233.10465 150.2
[M]- 233.10575 150.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe